(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid

C26H38O3 — CID 142517714

IUPAC(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCOc1cc(C(C)(C)C)c(C(C)(C)C)cc1/C(C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C26H38O3/c1-10-14-29-23-17-22(26(7,8)9)21(25(4,5)6)16-20(23)19(3)13-11-12-18(2)15-24(27)28/h11-13,15-17H,10,14H2,1-9H3,(H,27,28)/b12-11+,18-15+,19-13-
InChIKeyOPDBCFREGMKNRV-ANPOFYETSA-N
MW398.59 g/mol
LogP7.06
Rot. Bonds7

About (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 142517714) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
PubChem CID142517714
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
SMILESCCCOc1cc(C(C)(C)C)c(C(C)(C)C)cc1/C(C)=C\C=C\C(C)=C\C(=O)O
InChIInChI=1S/C26H38O3/c1-10-14-29-23-17-22(26(7,8)9)21(25(4,5)6)16-20(23)19(3)13-11-12-18(2)15-24(27)28/h11-13,15-17H,10,14H2,1-9H3,(H,27,28)/b12-11+,18-15+,19-13-
InChIKeyOPDBCFREGMKNRV-ANPOFYETSA-N
XLogP7.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 86754092
(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 173246585
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(2E,4E,6Z)-7-(3,5-ditert-butylphenyl)-3-methylnona-2,4,6-trienoic acid
CID 18705081
8-(1-aminoethoxyimino)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CID 90957097
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
CID 57315797

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid (CID 142517714) is (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid is CCCOc1cc(C(C)(C)C)c(C(C)(C)C)cc1/C(C)=C\C=C\C(C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is OPDBCFREGMKNRV-ANPOFYETSA-N. The full InChI is InChI=1S/C26H38O3/c1-10-14-29-23-17-22(26(7,8)9)21(25(4,5)6)16-20(23)19(3)13-11-12-18(2)15-24(27)28/h11-13,15-17H,10,14H2,1-9H3,(H,27,28)/b12-11+,18-15+,19-13-.
What are the key properties of (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 398.59 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 142517714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).